高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (5): 783.

• 论文 • 上一篇    下一篇

簇模型选取的配位数原则——CO/ZnO吸附体系的ab initio研究

吕鑫, 徐昕, 王南钦, 张乾二   

  1. 厦门大学化学系, 物理化学研究所, 固体表面物理化学国家重点实验室, 厦门, 361005
  • 收稿日期:1997-03-10 出版日期:1998-05-24 发布日期:1998-05-24
  • 通讯作者: 徐昕
  • 作者简介:吕鑫.男,28岁,博士.
  • 基金资助:

    国家自然科学基金;国家教育委员会理科博士点专项科研基金

Coordination Number Principle for Cluster Modeling of Metal Oxides —— Ab initio Cluster Modeling of CO Chemisorption on ZnO

LÜ Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er   

  1. Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry of the Solid Surfaces, Xiamen University, Xiamen, 361005
  • Received:1997-03-10 Online:1998-05-24 Published:1998-05-24

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摘要： 提出并以ZnO为例初步考察了用于金属氧化物的簇模型选取的配位数原则,即尽可能选取边界悬空键总数最少的簇模型,使簇模型"边界效应"尽可能低.在此基础上研究了CO在一系列按配位数原则选取的(ZnO)n表面簇模型上的吸附行为.结果表明,配位数原则有效地缩小了簇模型的选取范围;依配位数原则确立的ZnO表面簇模型,能够对CO/ZnO吸附体系给出合理的定性解释.计算还表明,考虑相关效应有助于进一步改善计算结果.

关键词: 簇模型方法, 簇-表面类比法, 配位数原则, 从头算, 化学吸附

Abstract: Coordination number principle for the cluster modeling of metal oxides has been proposed and investigated with a case study on the ZnO solid. According to this principle, one is recommended to choose a cluster model with as less dangling bonds as possible to model a metal oxide solid. Aseries of (ZnO)n(n=3,4,5,6,10,13) bare clusters have been chosen, by following the coordination number principle, to model the surface sites on ZnO (0001) and (1010) surfaces. HFcalculations for COadsorption on these bare cluster models give reasonable predictions for the CO/ZnO chemisorption system. It can also be found that consideration of electrons correlation will further improve the reliability of the above cluster modeling.

Key words: Cluster modeling, Cluster-surface analogy, Coordination number principle, Ab initio calculation, Chemisorption

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